An ab initio study of the bonding in phosphine borane, trifluorophosphine broane and trifluorophosphine oxide

Abstract

Ab initio SCF–MO calculations on PH₃BH₃, PF₃BH₃, and PF₃O are described. In the borane complexes, the predominant mode of bonding involves σ-donation from the phosphine with very little π-back-bonding. In the oxide, both σ-donation and π-back-bonding are important, the latter involving to a large extent the 3d-phosphorus orbitals.